3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid

C9H5Cl2IO3 — CID 175128350

IUPAC3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid
SMILESO=C(O)C(I)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H5Cl2IO3/c10-5-1-4(2-6(11)3-5)8(13)7(12)9(14)15/h1-3,7H,(H,14,15)
InChIKeyWAFVGTITUXYUFO-UHFFFAOYSA-N
MW358.95 g/mol
LogP3.06
Rot. Bonds3

About 3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid

3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid (PubChem CID 175128350) has the molecular formula C9H5Cl2IO3 and a molecular weight of 358.95 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid
PubChem CID175128350
Molecular FormulaC9H5Cl2IO3
Molecular Weight358.95 g/mol
Exact Mass357.87
IUPAC Name3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid
SMILESO=C(O)C(I)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H5Cl2IO3/c10-5-1-4(2-6(11)3-5)8(13)7(12)9(14)15/h1-3,7H,(H,14,15)
InChIKeyWAFVGTITUXYUFO-UHFFFAOYSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.95
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-iodo-3-oxopropanoic acid
CID 129046788
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
1-(3,5-dichlorophenyl)-2-(methylamino)propan-1-one
CID 165361891
CID 59102060
CID 59102060
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573
1-(3-bromo-5-chlorophenyl)-2-methylpropan-1-one
CID 103942633
2-cyclohexyl-2-[(3,5-dichlorobenzoyl)amino]acetic acid
CID 61014510
2-[(3,5-dichlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243638
(2S)-4-[(3,5-dichlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107834723
propan-2-yl 3,5-dichlorobenzoate
CID 60642653
3,5-dichlorobenzohydrazide
CID 2735966

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid (CID 175128350) is 3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid is O=C(O)C(I)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid?
The InChIKey is WAFVGTITUXYUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2IO3/c10-5-1-4(2-6(11)3-5)8(13)7(12)9(14)15/h1-3,7H,(H,14,15).
What are the key properties of 3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid?
3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid has a molecular weight of 358.95 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-2-iodo-3-oxopropanoic acid is sourced from PubChem (CID 175128350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).